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{
"id": "mp-1101517",
"created_at": "2022-09-04T14:47:03.633119Z",
"structure_string": "Li4 Ni4 P20 O60\n1.0\n13.650532 0.000000 0.000000\n0.000000 9.025939 0.000000\n0.000000 1.873093 10.039617\nLi Ni P O\n4 4 20 60\ndirect\n0.896438 0.100485 0.717269 Li\n0.396438 0.899515 0.782731 Li\n0.103562 0.899515 0.282731 Li\n0.603562 0.100485 0.217269 Li\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.572259 0.803249 0.588473 P\n0.250860 0.001159 0.520133 P\n0.858527 0.520868 0.750107 P\n0.927741 0.803249 0.088473 P\n0.082994 0.189379 0.425573 P\n0.141473 0.479132 0.249893 P\n0.361540 0.480120 0.245749 P\n0.358527 0.479132 0.749893 P\n0.072259 0.196751 0.911527 P\n0.417006 0.189379 0.925573 P\n0.582994 0.810621 0.074427 P\n0.750860 0.998841 0.979867 P\n0.249140 0.001159 0.020133 P\n0.641473 0.520868 0.250107 P\n0.427741 0.196751 0.411527 P\n0.917006 0.810621 0.574427 P\n0.861540 0.519880 0.254251 P\n0.638460 0.519880 0.754251 P\n0.749140 0.998841 0.479867 P\n0.138460 0.480120 0.745749 P\n0.625184 0.506285 0.398323 O\n0.143016 0.302632 0.808375 O\n0.646910 0.695389 0.181799 O\n0.072417 0.562841 0.823906 O\n0.146910 0.304611 0.318201 O\n0.427583 0.562841 0.323906 O\n0.988152 0.722806 0.504813 O\n0.732080 0.078620 0.095039 O\n0.153047 0.103523 0.004700 O\n0.014957 0.286435 0.997456 O\n0.169048 0.126059 0.532245 O\n0.922314 0.431469 0.673529 O\n0.422314 0.568531 0.826471 O\n0.356984 0.302632 0.308375 O\n0.985043 0.713565 0.002544 O\n0.077686 0.568531 0.326471 O\n0.846953 0.896477 0.995300 O\n0.375609 0.496385 0.096457 O\n0.856984 0.697368 0.191625 O\n0.251968 0.530623 0.268143 O\n0.767920 0.078620 0.595039 O\n0.577686 0.431469 0.173529 O\n0.751968 0.469377 0.231857 O\n0.669048 0.873941 0.967755 O\n0.488152 0.277194 0.995187 O\n0.125184 0.493715 0.101677 O\n0.572417 0.437159 0.676094 O\n0.485043 0.286435 0.497456 O\n0.346953 0.103523 0.504700 O\n0.736988 0.107381 0.349181 O\n0.990328 0.901311 0.155886 O\n0.011848 0.277194 0.495187 O\n0.624391 0.503615 0.903543 O\n0.374816 0.493715 0.601677 O\n0.509672 0.901311 0.655886 O\n0.248032 0.530623 0.768143 O\n0.267920 0.921380 0.904961 O\n0.545053 0.933251 0.139392 O\n0.330952 0.126059 0.032245 O\n0.643016 0.697368 0.691625 O\n0.045053 0.066749 0.360608 O\n0.653047 0.896477 0.495300 O\n0.490328 0.098689 0.344114 O\n0.236988 0.892619 0.150819 O\n0.511848 0.722806 0.004813 O\n0.232080 0.921380 0.404961 O\n0.263012 0.892619 0.650819 O\n0.009672 0.098689 0.844114 O\n0.514957 0.713565 0.502544 O\n0.875609 0.503615 0.403543 O\n0.874816 0.506285 0.898323 O\n0.954947 0.933251 0.639392 O\n0.748032 0.469377 0.731857 O\n0.927583 0.437159 0.176094 O\n0.763012 0.107381 0.849181 O\n0.454947 0.066749 0.860608 O\n0.830952 0.873941 0.467755 O\n0.124391 0.496385 0.596457 O\n0.353090 0.304611 0.818201 O\n0.853090 0.695389 0.681799 O\n",
"nsites": 88,
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"elements": [
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],
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"density": 2.472715470493629,
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"volume": 1236.9698572645775,
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"formula_full": "Li4 Ni4 P20 O60",
"formula_reduced": "LiNi(PO3)5",
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"energy": -637.93497712,
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"updated_at": "2021-11-28T01:37:54.559000Z",
"spacegroup": 14
},
{
"id": "mp-1186733",
"created_at": "2022-09-04T14:47:03.637188Z",
"structure_string": "Pr3 Ti1\n1.0\n4.969900 0.000000 0.000000\n0.000000 4.969900 0.000000\n0.000000 0.000000 4.969900\nPr Ti\n3 1\ndirect\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Ti\n",
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"elements": [
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"Ti"
],
"chemical_system": "Pr-Ti",
"density": 6.365738506080672,
"density_atomic": 0.032584948606078655,
"volume": 122.75606287909899,
"volume_molar": 18.481357245033625,
"formula_full": "Pr3 Ti1",
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"energy": -21.17023519,
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"updated_at": "2021-11-28T01:37:55.283000Z",
"spacegroup": 221
},
{
"id": "mp-1097596",
"created_at": "2022-09-04T14:47:03.637201Z",
"structure_string": "Sc2 Zn1 Rh1\n1.0\n-5.131934 5.608961 7.876625\n5.131934 -5.608961 7.876625\n5.131934 5.608961 -7.876625\nSc Zn Rh\n2 1 1\ndirect\n0.000000 0.283519 0.283519 Sc\n0.000000 0.716481 0.716481 Sc\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Rh\n",
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"elements": [
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],
"chemical_system": "Rh-Sc-Zn",
"density": 0.47280925246494565,
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"volume": 906.9088576228746,
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"formula_full": "Sc2 Zn1 Rh1",
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},
{
"id": "mp-18640",
"created_at": "2022-09-04T14:47:02.654097Z",
"structure_string": "Li2 Ti4 P6 O24\n1.0\n7.455045 -4.311367 0.000000\n7.455045 4.311367 0.000000\n4.961714 0.000000 7.038961\nLi Ti P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.141455 0.141455 0.141455 Ti\n0.641455 0.641455 0.641455 Ti\n0.858545 0.858545 0.858545 Ti\n0.358545 0.358545 0.358545 Ti\n0.540534 0.250000 0.959466 P\n0.750000 0.040534 0.459466 P\n0.459466 0.750000 0.040534 P\n0.040534 0.459466 0.750000 P\n0.250000 0.959466 0.540534 P\n0.959466 0.540534 0.250000 P\n0.001996 0.375879 0.192935 O\n0.415837 0.768883 0.556550 O\n0.556550 0.415837 0.768883 O\n0.768883 0.556550 0.415837 O\n0.084163 0.943450 0.731117 O\n0.731117 0.084163 0.943450 O\n0.943450 0.731117 0.084163 O\n0.584163 0.231117 0.443450 O\n0.443450 0.584163 0.231117 O\n0.231117 0.443450 0.584163 O\n0.998004 0.624121 0.807065 O\n0.375879 0.192935 0.001996 O\n0.192935 0.001996 0.375879 O\n0.124121 0.498004 0.307065 O\n0.498004 0.307065 0.124121 O\n0.307065 0.124121 0.498004 O\n0.624121 0.807065 0.998004 O\n0.268883 0.915837 0.056550 O\n0.807065 0.998004 0.624121 O\n0.875879 0.501996 0.692935 O\n0.501996 0.692935 0.875879 O\n0.692935 0.875879 0.501996 O\n0.056550 0.268883 0.915837 O\n0.915837 0.056550 0.268883 O\n",
"nsites": 36,
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"elements": [
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"O"
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"density": 2.8447677466583263,
"density_atomic": 0.07956071614062062,
"volume": 452.4846148490083,
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"formula_full": "Li2 Ti4 P6 O24",
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"spacegroup": 167
},
{
"id": "mp-721172",
"created_at": "2022-09-04T14:47:02.655372Z",
"structure_string": "Ca4 Mn2 Fe2 Si8 H10 O30\n1.0\n8.864562 0.000000 0.000000\n3.885788 8.172480 0.000000\n3.930249 0.476547 9.400467\nCa Mn Fe Si H O\n4 2 2 8 10 30\ndirect\n0.580622 0.815198 0.422467 Ca\n0.868230 0.301167 0.496748 Ca\n0.131770 0.698833 0.503252 Ca\n0.419378 0.184802 0.577533 Ca\n0.293306 0.983886 0.223870 Mn\n0.706694 0.016114 0.776130 Mn\n0.981371 0.157800 0.129613 Fe\n0.018629 0.842200 0.870387 Fe\n0.617267 0.797534 0.962495 Si\n0.040530 0.807220 0.212284 Si\n0.024883 0.510158 0.167417 Si\n0.616196 0.165158 0.218234 Si\n0.383804 0.834842 0.781766 Si\n0.975117 0.489842 0.832583 Si\n0.959470 0.192780 0.787716 Si\n0.382733 0.202466 0.037505 Si\n0.754182 0.558932 0.150704 H\n0.213305 0.972824 0.495115 H\n0.958417 0.605443 0.375189 H\n0.629759 0.319429 0.234001 H\n0.663709 0.357826 0.832504 H\n0.336291 0.642174 0.167496 H\n0.370241 0.680571 0.765999 H\n0.041583 0.394557 0.624811 H\n0.786695 0.027176 0.504885 H\n0.245818 0.441068 0.849296 H\n0.171930 0.957800 0.837674 O\n0.788028 0.618917 0.924974 O\n0.544080 0.813668 0.134684 O\n0.470827 0.785685 0.909001 O\n0.133929 0.530706 0.845441 O\n0.905164 0.804412 0.375257 O\n0.005894 0.705459 0.106307 O\n0.144447 0.929909 0.124155 O\n0.993676 0.494708 0.339018 O\n0.507593 0.088088 0.359293 O\n0.225741 0.656360 0.245015 O\n0.601595 0.520193 0.447024 O\n0.045748 0.172564 0.277364 O\n0.653269 0.562359 0.539487 O\n0.278440 0.881464 0.431497 O\n0.721560 0.118536 0.568503 O\n0.346731 0.437641 0.460513 O\n0.954252 0.827436 0.722636 O\n0.398405 0.479807 0.552976 O\n0.774259 0.343640 0.754985 O\n0.492407 0.911912 0.640707 O\n0.006324 0.505292 0.660982 O\n0.855553 0.070091 0.875845 O\n0.994106 0.294541 0.893693 O\n0.094836 0.195588 0.624743 O\n0.866071 0.469294 0.154559 O\n0.529173 0.214315 0.090999 O\n0.455920 0.186332 0.865316 O\n0.211972 0.381083 0.075026 O\n0.828070 0.042200 0.162326 O\n",
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],
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"formula_full": "Ca4 Mn2 Fe2 Si8 H10 O30",
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"energy": -387.72533726,
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{
"id": "mp-1233569",
"created_at": "2022-09-04T14:47:02.659015Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.720635 -0.019224 -0.027418\n4.345543 -7.578589 0.001173\n4.356394 -2.530939 -7.134540\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.379316 0.873037 0.874079 Mg\n0.103925 0.632294 0.631920 Fe\n0.744246 0.751956 0.752217 Fe\n0.925268 0.358207 0.357934 Fe\n0.988304 0.007940 0.000612 Co\n0.497975 0.499010 0.503226 Co\n0.544727 0.151398 0.151715 Sb\n0.229986 0.255179 0.550630 P\n0.230313 0.963598 0.254756 P\n0.231173 0.550581 0.963716 P\n0.731554 0.455549 0.061153 P\n0.732640 0.060782 0.751319 P\n0.731743 0.752096 0.455488 P\n0.062727 0.107479 0.342880 O\n0.062672 0.486768 0.106906 O\n0.061868 0.343735 0.487392 O\n0.193159 0.101930 0.745824 O\n0.410431 0.155860 0.408766 O\n0.285404 0.398068 0.550314 O\n0.194565 0.958246 0.101485 O\n0.283993 0.766993 0.398888 O\n0.563153 0.621810 0.008121 O\n0.286172 0.548892 0.766022 O\n0.742453 0.258559 0.077566 O\n0.563345 0.008351 0.806543 O\n0.412029 0.023219 0.155952 O\n0.195246 0.744607 0.958520 O\n0.717520 0.428774 0.255440 O\n0.411579 0.407782 0.024024 O\n0.720099 0.254098 0.597183 O\n0.743185 0.078387 0.920676 O\n0.717498 0.597877 0.429851 O\n0.562998 0.807817 0.622165 O\n0.743247 0.921105 0.258027 O\n0.909679 0.705117 0.489261 O\n0.909889 0.489179 0.895870 O\n0.910294 0.895596 0.705431 O\n",
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"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
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{
"id": "mp-1187733",
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"structure_string": "Tb6 Np2\n1.0\n3.505435 -6.071591 0.000000\n3.505435 6.071591 0.000000\n0.000000 0.000000 5.624810\nTb Np\n6 2\ndirect\n0.830917 0.169083 0.750000 Tb\n0.338166 0.169083 0.750000 Tb\n0.830917 0.661834 0.750000 Tb\n0.169083 0.830917 0.250000 Tb\n0.661834 0.830917 0.250000 Tb\n0.169083 0.338166 0.250000 Tb\n0.666667 0.333333 0.250000 Np\n0.333333 0.666667 0.750000 Np\n",
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"formula_full": "Tb6 Np2",
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{
"id": "mp-1212787",
"created_at": "2022-09-04T14:47:02.729572Z",
"structure_string": "Er4 Mg2 Ti2 O12\n1.0\n5.610042 0.000000 0.000000\n0.000000 5.303085 0.000000\n0.000000 5.231759 7.695020\nEr Mg Ti O\n4 2 2 12\ndirect\n0.064075 0.727134 0.754822 Er\n0.935925 0.272866 0.245178 Er\n0.564075 0.272866 0.745178 Er\n0.435925 0.727134 0.254822 Er\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.447582 0.878145 0.742110 O\n0.552418 0.121855 0.257890 O\n0.947582 0.121855 0.757890 O\n0.052418 0.878145 0.242110 O\n0.795331 0.747499 0.568809 O\n0.204669 0.252501 0.431191 O\n0.295331 0.252501 0.931191 O\n0.704669 0.747499 0.068809 O\n0.312996 0.642895 0.554642 O\n0.687004 0.357105 0.445358 O\n0.812996 0.357105 0.945358 O\n0.187004 0.642895 0.054642 O\n",
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